4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile

C19H20N4O2 — CID 167909430

IUPAC4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile
SMILESCC(=O)N1CCC[C@H](c2nnc(/C=C/c3ccc(C#N)cc3)o2)[C@@H]1C
InChIInChI=1S/C19H20N4O2/c1-13-17(4-3-11-23(13)14(2)24)19-22-21-18(25-19)10-9-15-5-7-16(12-20)8-6-15/h5-10,13,17H,3-4,11H2,1-2H3/b10-9+/t13-,17-/m0/s1
InChIKeyWCYWODMLVKBDEE-NJJNPSGXSA-N
MW336.40 g/mol
LogP3.23
Rot. Bonds3

About 4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile

4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile (PubChem CID 167909430) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile
PubChem CID167909430
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile
SMILESCC(=O)N1CCC[C@H](c2nnc(/C=C/c3ccc(C#N)cc3)o2)[C@@H]1C
InChIInChI=1S/C19H20N4O2/c1-13-17(4-3-11-23(13)14(2)24)19-22-21-18(25-19)10-9-15-5-7-16(12-20)8-6-15/h5-10,13,17H,3-4,11H2,1-2H3/b10-9+/t13-,17-/m0/s1
InChIKeyWCYWODMLVKBDEE-NJJNPSGXSA-N
XLogP3.23
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3S)-3-[5-(furan-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-methylpiperidin-1-yl]ethanone
CID 154762094
1-[(2S,3S)-2-methyl-3-[5-[(4-methylcyclohexyl)oxymethyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 167934848
2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
CID 61371083
4-[(2R,3R)-2-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]benzoic acid
CID 166393675
6-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95303369
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[(E)-3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9321886
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
2-[(2S,3S)-1,2-dimethylpiperidin-3-yl]-5-(2-quinolin-4-ylethenyl)-1,3,4-oxadiazole
CID 171359461
(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636235

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile (CID 167909430) is 4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile is CC(=O)N1CCC[C@H](c2nnc(/C=C/c3ccc(C#N)cc3)o2)[C@@H]1C.
What is the InChIKey of 4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile?
The InChIKey is WCYWODMLVKBDEE-NJJNPSGXSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-13-17(4-3-11-23(13)14(2)24)19-22-21-18(25-19)10-9-15-5-7-16(12-20)8-6-15/h5-10,13,17H,3-4,11H2,1-2H3/b10-9+/t13-,17-/m0/s1.
What are the key properties of 4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile?
4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile has a molecular weight of 336.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-[(2S,3S)-1-acetyl-2-methylpiperidin-3-yl]-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile is sourced from PubChem (CID 167909430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).